Equilibrium isotope effects as a probe of nonbonding attractions

被引：38

作者：

Zhao, YL

Houk, KN ^{[1
]}

Rechavi, D

Scarso, A

Rebek, J

机构：

[1] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA

[2] Scripps Res Inst, Dept Chem, La Jolla, CA 92037 USA

[3] Skaggs Inst Chem Biol, La Jolla, CA 92037 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2004年 / 126卷 / 37期

关键词：

D O I：

10.1021/ja0471065

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The equilibrium isotope effects (EIEs) in the capsule complex (12 + p-xylene + CCl4) were computed with two simple models that mimic two types of contacts, -CH3·Ar and -CH3·CCl4. By using the MP2/6-311++G(d,p) method, the calculated equilibrium constants are consistent with the reported experimental data. Harmonic frequency analyses indicate that vibrational frequency changes caused by nonbonding attractions lead to the observed EIE. Copyright © 2003 American Chemical Society.

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页码：11428 / 11429

页数：2

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